WebMO Job Summary

33548: Fe (quintet), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry Fe(5)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1263.63132641 Hartree
Dipole Moment 0.0000 Debye
Server class (34153)
CPU time 3 sec

Partial Charges

Atom Symbol Charge
1 Fe 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -255.96479
2 A1G 1 α -29.9118
3 T1U 1 α -25.79291
4 T1U 1 α -25.79291
5 T1U 1 α -25.76421
6 - 1 α -3.41336
7 T1U 1 α -2.21302
8 T1U 1 α -2.21302
9 T1U 1 α -2.1525
10 - 1 α -0.26402
11 - 1 α -0.26402
12 - 1 α -0.23217
13 - 1 α -0.20778
14 - 1 α -0.20778
15 - 1 α -0.18521
16 - 0 α -0.02314
17 - 0 α -0.02314
18 - 0 α -0.01682
19 A1G 0 α 0.00874
20 - 0 α 0.1749
21 - 0 α 0.18643
22 - 0 α 0.18643
23 - 0 α 0.19668
24 - 0 α 0.23633
25 - 0 α 0.23633
26 - 0 α 0.24428
27 - 0 α 0.24603
28 - 0 α 0.24603
29 - 0 α 1.34427
30 - 0 α 1.34427
31 - 0 α 1.36415
32 - 0 α 1.37655
33 - 0 α 1.37655
34 - 0 α 1.5307
35 - 0 α 1.5307
36 - 0 α 1.55204
37 - 0 α 1.55204
38 - 0 α 1.5536
39 - 0 α 1.55485
40 A2U 0 α 1.55485
41 - 0 α 1.60647
42 - 0 α 1.60647
43 - 0 α 1.63567
44 - 0 α 2.76679
45 - 0 α 5.72216
46 T2G 0 α 5.72216
47 - 0 α 5.75248
48 T2G 0 α 5.77363
49 T2G 0 α 5.77363
50 - 0 α 5.81107
51 - 0 α 5.81107
52 - 0 α 5.86071
53 - 0 α 5.86769
54 - 0 α 5.86769
55 - 0 α 5.86987
56 A2U 0 α 5.86987
57 - 0 α 7.9678
58 - 0 α 7.9678
59 - 0 α 8.01788
60 A1G 0 α 25.80979
61 T1U 0 α 33.91799
62 T1U 0 α 33.91799
63 T1U 0 α 33.95993
64 A1G 0 α 146.88756
65 A1G 0 α 776.701
66 A1G 1 β -255.9637
67 A1G 1 β -29.85567
68 T1U 1 β -25.74213
69 T1U 1 β -25.74213
70 T1U 1 β -25.72925
71 A1G 1 β -3.27441
72 T1U 1 β -2.04968
73 T1U 1 β -2.04968
74 T1U 1 β -2.04189
75 - 1 β -0.14469
76 - 1 β -0.14469
77 A1G 0 β -0.10194
78 T1U 0 β 0.00017
79 - 0 β 0.00026
80 - 0 β 0.00027
81 T1U 0 β 0.00073
82 T1U 0 β 0.00073
83 - 0 β 0.01541
84 - 0 β 0.03818
85 - 0 β 0.20005
86 T1U 0 β 0.21932
87 T1U 0 β 0.21932
88 T1U 0 β 0.22139
89 - 0 β 0.26165
90 - 0 β 0.26165
91 - 0 β 0.28456
92 - 0 β 0.28476
93 - 0 β 0.30117
94 - 0 β 1.41533
95 - 0 β 1.41533
96 EG 0 β 1.43869
97 - 0 β 1.43869
98 EG 0 β 1.46818
99 - 0 β 1.59023
100 A2U 0 β 1.59024
101 - 0 β 1.60917
102 - 0 β 1.60917
103 - 0 β 1.61058
104 - 0 β 1.61058
105 - 0 β 1.61744
106 - 0 β 1.67653
107 - 0 β 1.67653
108 - 0 β 1.69152
109 A1G 0 β 2.85373
110 T2G 0 β 5.82588
111 T2G 0 β 5.82588
112 T2G 0 β 5.84543
113 EG 0 β 5.84543
114 EG 0 β 5.88552
115 - 0 β 5.9392
116 A2U 0 β 5.9392
117 - 0 β 5.96444
118 - 0 β 5.96444
119 - 0 β 5.97133
120 - 0 β 5.97133
121 - 0 β 5.98808
122 T1U 0 β 8.07057
123 T1U 0 β 8.07057
124 T1U 0 β 8.08998
125 A1G 0 β 25.89093
126 T1U 0 β 33.99042
127 T1U 0 β 33.99042
128 T1U 0 β 34.01077
129 A1G 0 β 146.91736
130 A1G 0 β 776.708
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Fe -2.00000  

Natural Population Analysis

Atom Symbol Charge
1 Fe 2.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Fe1 Cor(1S) 1.000000000 - -255.963597560
2 Fe1 Cor(2S) 0.999999563 - -29.784031007
3 Fe1 Cor(3S) 0.999972697 - -3.541687403
4 Fe1 Val(4S) 0.999753316 - -0.185188994
5 Fe1 Ryd(5S) 0.000028194 - 0.222669277
6 Fe1 Ryd(6S) 0.000001356 - 2.858755479
7 Fe1 Ryd(8S) 0.000000104 - 24.895400127
8 Fe1 Ryd(10S) -0.000000000 - 607.052458176
9 Fe1 Ryd(7S) 0.000000000 - 2.874059857
10 Fe1 Ryd(9S) 0.000000000 - 314.445709842
11 Fe1 Cor(2p) 0.999999614 - -25.738257933
12 Fe1 Cor(3p) 0.999938449 - -2.267307795
13 Fe1 Val(5p) 0.000016196 - 1.088521314
14 Fe1 Ryd(6p) 0.000000299 - 8.682949392
15 Fe1 Ryd(7p) 0.000000030 - 12.653633957
16 Fe1 Ryd(4p) 0.000000000 - 0.349173343
17 Fe1 Ryd(8p) 0.000000000 - 20.877886913
18 Fe1 Cor(2p) 0.999999932 - -25.710363827
19 Fe1 Cor(3p) 0.999995957 - -2.206314766
20 Fe1 Val(5p) 0.000000461 - 1.125258805
21 Fe1 Ryd(6p) 0.000000330 - 8.725031413
22 Fe1 Ryd(7p) 0.000000101 - 12.677322346
23 Fe1 Ryd(4p) 0.000000000 - 0.351874250
24 Fe1 Ryd(8p) 0.000000001 - 20.913590516
25 Fe1 Cor(2p) 0.999999614 - -25.738257933
26 Fe1 Cor(3p) 0.999938449 - -2.267307797
27 Fe1 Val(5p) 0.000016196 - 1.088521313
28 Fe1 Ryd(6p) 0.000000299 - 8.682949391
29 Fe1 Ryd(7p) 0.000000030 - 12.653633957
30 Fe1 Ryd(4p) 0.000000000 - 0.349173343
31 Fe1 Ryd(8p) 0.000000000 - 20.877886912
32 Fe1 Val(3d) 0.999998220 - -0.207776002
33 Fe1 Ryd(4d) 0.000001077 - 0.325430364
34 Fe1 Ryd(5d) 0.000000649 - 1.299178027
35 Fe1 Ryd(6d) 0.000000054 - 5.771596325
36 Fe1 Val(3d) 0.998646120 - -0.263243010
37 Fe1 Ryd(4d) 0.001353824 - 0.307843086
38 Fe1 Ryd(5d) 0.000000040 - 1.274387231
39 Fe1 Ryd(6d) 0.000000015 - 5.719749871
40 Fe1 Val(3d) 0.999998220 - -0.207776003
41 Fe1 Ryd(4d) 0.000001077 - 0.325430364
42 Fe1 Ryd(5d) 0.000000649 - 1.299178026
43 Fe1 Ryd(6d) 0.000000054 - 5.771596324
44 Fe1 Val(3d) 0.999378022 - -0.240046057
45 Fe1 Ryd(4d) 0.000790341 - 0.316850070
46 Fe1 Ryd(5d) 0.000014739 - 1.286292504
47 Fe1 Ryd(6d) 0.000000475 - 5.742450004
48 Fe1 Val(3d) 0.998890088 - -0.255510701
49 Fe1 Ryd(4d) 0.001165996 - 0.310845413
50 Fe1 Ryd(5d) 0.000004940 - 1.278355645
51 Fe1 Ryd(6d) 0.000000168 - 5.727316575
52 Fe1 Ryd(5f) 0.000016859 - 3.900988596
53 Fe1 Ryd(4f) 0.000000171 - 3.471147056
54 Fe1 Ryd(5f) 0.000002810 - 3.884774923
55 Fe1 Ryd(4f) 0.000000028 - 3.462054485
56 Fe1 Ryd(5f) 0.000001207 - 3.932241220
57 Fe1 Ryd(4f) 0.000000000 - 3.488656820
58 Fe1 Ryd(5f) 0.000028098 - 3.913959550
59 Fe1 Ryd(4f) 0.000000285 - 3.478421135
60 Fe1 Ryd(5f) 0.000000000 - 3.935187322
61 Fe1 Ryd(4f) 0.000000000 - 3.489526371
62 Fe1 Ryd(5f) 0.000042147 - 3.930173224
63 Fe1 Ryd(4f) 0.000000427 - 3.487513707
64 Fe1 Ryd(5f) 0.000002011 - 3.930277161
65 Fe1 Ryd(4f) 0.000000001 - 3.488077125

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Fe1 s(100.00%) 1.000000000 α -255.963597560
2 CR(2)Fe1 s(100.00%) 0.999999563 α -29.784031007
3 CR(3)Fe1 s(100.00%) 0.999972697 α -3.541687403
4 CR(4)Fe1 s(0.00%)p1.00(100.00%) 0.999999614 α -25.738257933
5 CR(5)Fe1 s(0.00%)p1.00(100.00%) 0.999938449 α -2.267307795
6 CR(6)Fe1 s(0.00%)p1.00(100.00%) 0.999999932 α -25.710363827
7 CR(7)Fe1 s(0.00%)p1.00(100.00%) 0.999995957 α -2.206314766
8 CR(8)Fe1 s(0.00%)p1.00(100.00%) 0.999999614 α -25.738257933
9 CR(9)Fe1 s(0.00%)p1.00(100.00%) 0.999938449 α -2.267307797
10 LP(1)Fe1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 1.000000000 α -0.185358172
11 LP(2)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.207778370
12 LP(3)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.264022117
13 LP(4)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.207778371
14 LP(5)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.240399301
15 LP(6)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.256142816
16 LP*(7)Fe1 s(0.00%)p1.00(26.26%)d0.00(0.00%) 0.000061553 α 3.487269995
17 LP*(8)Fe1 s(0.00%)p1.00(26.26%)d0.00(0.00%) 0.000061553 α 3.487270012
18 LP*(9)Fe1 s(9.58%)p0.00(0.00%)d9.44(90.42%) 0.000027303 α 0.956186741
19 RY*(1)Fe1 s(100.00%) -0.000000000 α 607.052458176
20 RY*(2)Fe1 s(100.00%) 0.000000000 α 2.874059857
21 RY*(3)Fe1 s(100.00%) 0.000000000 α 314.445709954
22 RY*(4)Fe1 s(0.00%)p1.00(58.81%)d0.00(0.00%) 0.000000055 α 2.247419837
23 RY*(5)Fe1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000281 α 8.681192618
24 RY*(6)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000028 α 12.665808008
25 RY*(7)Fe1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.349166005
26 RY*(8)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 20.878590798
27 RY*(9)Fe1 s(0.00%)p1.00(100.00%) 0.000000461 α 1.125258805
28 RY*(10)Fe1 s(0.00%)p1.00(100.00%) 0.000000330 α 8.725031413
29 RY*(11)Fe1 s(0.00%)p1.00(100.00%) 0.000000101 α 12.677322346
30 RY*(12)Fe1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.351874250
31 RY*(13)Fe1 s(0.00%)p1.00(100.00%) 0.000000001 α 20.913590516
32 RY*(14)Fe1 s(0.00%)p1.00(51.04%)d0.00(0.00%) 0.000000048 α 2.463198491
33 RY*(15)Fe1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000281 α 8.681335053
34 RY*(16)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000028 α 12.665722892
35 RY*(17)Fe1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.349166004
36 RY*(18)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 20.878590033
37 RY*(19)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.325430939
38 RY*(20)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.299179486
39 RY*(21)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.771596659
40 RY*(22)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.308618340
41 RY*(23)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.274391326
42 RY*(24)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.719749629
43 RY*(25)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.325430938
44 RY*(26)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.299179485
45 RY*(27)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.771596658
46 RY*(28)Fe1 s(89.76%)p0.00(0.00%)d0.11(10.24%) 0.000000007 α 0.234888954
47 RY*(29)Fe1 s(3.79%)p0.00(0.00%)d25.40(96.21%) 0.000000002 α 0.904542832
48 RY*(30)Fe1 s(0.06%)p0.00(0.00%)d99.99(99.94%) 0.000000214 α 5.717387304
49 RY*(31)Fe1 s(2.17%)p0.00(0.00%)d45.17(97.83%) 0.000000001 α 0.422750685
50 RY*(32)Fe1 s(0.61%)p0.00(0.00%)d99.99(99.39%) 0.000000001 α 1.196709005
51 RY*(33)Fe1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000071 α 5.720851220
52 RY*(34)Fe1 s(94.06%)p0.00(0.00%)d0.06(5.94%) 0.000000039 α 2.604895578
53 RY*(35)Fe1 s(0.00%)p1.00(0.25%)d0.00(0.00%) 0.000000002 α 3.250467802
54 RY*(36)Fe1 s(0.00%)p1.00(14.76%)d0.00(0.00%) 0.000000014 α 3.471363886
55 RY*(37)Fe1 s(0.00%)p1.00(0.01%)d0.00(0.00%) 0.000000000 α 3.442378970
56 RY*(38)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000001207 α 3.932241220
57 RY*(39)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.488656820
58 RY*(40)Fe1 s(0.00%)p1.00(22.35%)d0.00(0.00%) 0.000000022 α 3.358150848
59 RY*(41)Fe1 s(0.00%)p1.00(0.12%)d0.00(0.00%) 0.000000004 α 3.282780133
60 RY*(42)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.935187322
61 RY*(43)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.489526371
62 RY*(44)Fe1 s(99.99%)p0.00(0.00%)d0.00(0.01%) 0.000000101 α 24.881877197
63 RY*(45)Fe1 s(0.00%)p1.00(0.18%)d0.00(0.00%) 0.000000006 α 3.193491127
64 RY*(46)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000002011 α 3.930277161
65 RY*(47)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 α 3.488077125
66 CR(1)Fe1 s(100.00%) 1.000000000 β -255.962511611
67 CR(2)Fe1 s(100.00%) 0.999999793 β -29.731899130
68 CR(3)Fe1 s(100.00%) 0.999985503 β -3.399307340
69 CR(4)Fe1 s(0.00%)p1.00(100.00%) 0.999999765 β -25.690894559
70 CR(5)Fe1 s(0.00%)p1.00(100.00%) 0.999982672 β -2.100825638
71 CR(6)Fe1 s(0.00%)p1.00(100.00%) 0.999999711 β -25.677676838
72 CR(7)Fe1 s(0.00%)p1.00(100.00%) 0.999898887 β -2.092898986
73 CR(8)Fe1 s(0.00%)p1.00(100.00%) 0.999999765 β -25.690894560
74 CR(9)Fe1 s(0.00%)p1.00(100.00%) 0.999982672 β -2.100825639
75 LP(1)Fe1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 1.000000000 β -0.144694344
76 LP(2)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.144694339
77 LP(3)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000101119 β 3.413210133
78 LP(4)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001546 β 0.256261979
79 LP(5)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001104 β 2.932589030
80 LP(6)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000010175 β 4.063865855
81 LP*(7)Fe1 s(0.00%)p1.00(26.26%)d0.00(0.00%) 0.000000000 β 607.075950854
82 LP*(8)Fe1 s(0.00%)p1.00(26.26%)d0.00(0.00%) 0.000000000 β 2.881352516
83 LP*(9)Fe1 s(9.58%)p0.00(0.00%)d9.44(90.42%) 0.000000000 β 314.459478947
84 RY*(1)Fe1 s(100.00%) 0.000006032 β 1.179899785
85 RY*(2)Fe1 s(100.00%) 0.000000254 β 8.773682731
86 RY*(3)Fe1 s(100.00%) 0.000000016 β 12.673078000
87 RY*(4)Fe1 s(0.00%)p1.00(58.81%)d0.00(0.00%) 0.000000000 β 0.354864868
88 RY*(5)Fe1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000000 β 20.945185560
89 RY*(6)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000023 β 2.071355714
90 RY*(7)Fe1 s(0.00%)p1.00(100.00%) 0.000000201 β 8.774707321
91 RY*(8)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000022 β 12.744569086
92 RY*(9)Fe1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.354731840
93 RY*(10)Fe1 s(0.00%)p1.00(100.00%) 0.000000001 β 20.958887348
94 RY*(11)Fe1 s(0.00%)p1.00(100.00%) 0.000006032 β 1.179899785
95 RY*(12)Fe1 s(0.00%)p1.00(100.00%) 0.000000254 β 8.773682731
96 RY*(13)Fe1 s(0.00%)p1.00(100.00%) 0.000000054 β 12.705600137
97 RY*(14)Fe1 s(0.00%)p1.00(51.04%)d0.00(0.00%) 0.000000000 β 0.354869379
98 RY*(15)Fe1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000000 β 20.943416472
99 RY*(16)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 0.350603713
100 RY*(17)Fe1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.328041716
101 RY*(18)Fe1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 β 5.824213340
102 RY*(19)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.008245594
103 RY*(20)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.373051100
104 RY*(21)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.343993415
105 RY*(22)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.843853593
106 RY*(23)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.350603714
107 RY*(24)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.328041717
108 RY*(25)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.824213340
109 RY*(26)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000007275 β 0.040284426
110 RY*(27)Fe1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001160 β 0.386313233
111 RY*(28)Fe1 s(89.76%)p0.00(0.00%)d0.11(10.24%) 0.000000376 β 1.361354736
112 RY*(29)Fe1 s(3.79%)p0.00(0.00%)d25.40(96.21%) 0.000000146 β 5.873998392
113 RY*(30)Fe1 s(0.06%)p0.00(0.00%)d99.99(99.94%) 0.000002425 β 0.018927884
114 RY*(31)Fe1 s(2.17%)p0.00(0.00%)d45.17(97.83%) 0.000000387 β 0.377382365
115 RY*(32)Fe1 s(0.61%)p0.00(0.00%)d99.99(99.39%) 0.000000125 β 1.349721732
116 RY*(33)Fe1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000049 β 5.853906265
117 RY*(34)Fe1 s(94.06%)p0.00(0.00%)d0.06(5.94%) 0.000004045 β 4.033786485
118 RY*(35)Fe1 s(0.00%)p1.00(0.25%)d0.00(0.00%) 0.000000165 β 3.542966756
119 RY*(36)Fe1 s(0.00%)p1.00(14.76%)d0.00(0.00%) 0.000000673 β 4.033356373
120 RY*(37)Fe1 s(0.00%)p1.00(0.01%)d0.00(0.00%) 0.000000001 β 3.542202413
121 RY*(38)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000003 β 3.463206638
122 RY*(39)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000013 β 3.697423130
123 RY*(40)Fe1 s(0.00%)p1.00(22.35%)d0.00(0.00%) 0.000006739 β 4.034121450
124 RY*(41)Fe1 s(0.00%)p1.00(0.12%)d0.00(0.00%) 0.000000274 β 3.544659722
125 RY*(42)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.002795519
126 RY*(43)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.526640952
127 RY*(44)Fe1 s(99.99%)p0.00(0.00%)d0.00(0.01%) 0.000000005 β -0.098005014
128 RY*(45)Fe1 s(0.00%)p1.00(0.18%)d0.00(0.00%) 0.000000411 β 3.546867331
129 RY*(46)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000104 β 24.975948976
130 RY*(47)Fe1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000021 β 3.670118128

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Fe1 2739 1.000000000 α -255.963597560
2 CR(2)Fe1 2740 0.999999563 α -29.784031007
3 CR(3)Fe1 2741 0.999972697 α -3.541687403
4 CR(4)Fe1 2742 0.999999614 α -25.738257933
5 CR(5)Fe1 2743 0.999938449 α -2.267307795
6 CR(6)Fe1 2744 0.999999932 α -25.710363827
7 CR(7)Fe1 2745 0.999995957 α -2.206314766
8 CR(8)Fe1 2746 0.999999614 α -25.738257933
9 CR(9)Fe1 2747 0.999938449 α -2.267307797
10 LP(1)Fe1 2748 1.000000000 α -0.185358172
11 LP(2)Fe1 2749 1.000000000 α -0.207778370
12 LP(3)Fe1 2750 1.000000000 α -0.264022117
13 LP(4)Fe1 2751 1.000000000 α -0.207778371
14 LP(5)Fe1 2752 1.000000000 α -0.240399301
15 LP(6)Fe1 2753 1.000000000 α -0.256142816
16 LP*(7)Fe1 2754 0.000061553 α 3.487269995
17 LP*(8)Fe1 2755 0.000061553 α 3.487270012
18 LP*(9)Fe1 2756 0.000027303 α 0.956186741
19 RY*(1)Fe1 2757 -0.000000000 α 607.052458176
20 RY*(2)Fe1 2758 0.000000000 α 2.874059857
21 RY*(3)Fe1 2759 0.000000000 α 314.445709954
22 RY*(4)Fe1 2760 0.000000055 α 2.247419837
23 RY*(5)Fe1 2761 0.000000281 α 8.681192618
24 RY*(6)Fe1 2762 0.000000028 α 12.665808008
25 RY*(7)Fe1 2763 0.000000000 α 0.349166005
26 RY*(8)Fe1 2764 0.000000000 α 20.878590798
27 RY*(9)Fe1 2765 0.000000461 α 1.125258805
28 RY*(10)Fe1 2766 0.000000330 α 8.725031413
29 RY*(11)Fe1 2767 0.000000101 α 12.677322346
30 RY*(12)Fe1 2768 0.000000000 α 0.351874250
31 RY*(13)Fe1 2769 0.000000001 α 20.913590516
32 RY*(14)Fe1 2770 0.000000048 α 2.463198491
33 RY*(15)Fe1 2771 0.000000281 α 8.681335053
34 RY*(16)Fe1 2772 0.000000028 α 12.665722892
35 RY*(17)Fe1 2773 0.000000000 α 0.349166004
36 RY*(18)Fe1 2774 0.000000000 α 20.878590033
37 RY*(19)Fe1 2775 0.000000000 α 0.325430939
38 RY*(20)Fe1 2776 -0.000000000 α 1.299179486
39 RY*(21)Fe1 2777 -0.000000000 α 5.771596659
40 RY*(22)Fe1 2778 0.000000000 α 0.308618340
41 RY*(23)Fe1 2779 0.000000000 α 1.274391326
42 RY*(24)Fe1 2780 -0.000000000 α 5.719749629
43 RY*(25)Fe1 2781 0.000000000 α 0.325430938
44 RY*(26)Fe1 2782 0.000000000 α 1.299179485
45 RY*(27)Fe1 2783 -0.000000000 α 5.771596658
46 RY*(28)Fe1 2784 0.000000007 α 0.234888954
47 RY*(29)Fe1 2785 0.000000002 α 0.904542832
48 RY*(30)Fe1 2786 0.000000214 α 5.717387304
49 RY*(31)Fe1 2787 0.000000001 α 0.422750685
50 RY*(32)Fe1 2788 0.000000001 α 1.196709005
51 RY*(33)Fe1 2789 0.000000071 α 5.720851220
52 RY*(34)Fe1 2790 0.000000039 α 2.604895578
53 RY*(35)Fe1 2791 0.000000002 α 3.250467802
54 RY*(36)Fe1 2792 0.000000014 α 3.471363886
55 RY*(37)Fe1 2793 0.000000000 α 3.442378970
56 RY*(38)Fe1 2794 0.000001207 α 3.932241220
57 RY*(39)Fe1 2795 0.000000000 α 3.488656820
58 RY*(40)Fe1 2796 0.000000022 α 3.358150848
59 RY*(41)Fe1 2797 0.000000004 α 3.282780133
60 RY*(42)Fe1 2798 0.000000000 α 3.935187322
61 RY*(43)Fe1 2799 0.000000000 α 3.489526371
62 RY*(44)Fe1 2800 0.000000101 α 24.881877197
63 RY*(45)Fe1 2801 0.000000006 α 3.193491127
64 RY*(46)Fe1 2802 0.000002011 α 3.930277161
65 RY*(47)Fe1 2803 0.000000001 α 3.488077125
66 CR(1)Fe1 2804 1.000000000 β -255.962511611
67 CR(2)Fe1 2805 0.999999793 β -29.731899130
68 CR(3)Fe1 2806 0.999985503 β -3.399307340
69 CR(4)Fe1 2807 0.999999765 β -25.690894559
70 CR(5)Fe1 2808 0.999982672 β -2.100825638
71 CR(6)Fe1 2809 0.999999711 β -25.677676838
72 CR(7)Fe1 2810 0.999898887 β -2.092898986
73 CR(8)Fe1 2811 0.999999765 β -25.690894560
74 CR(9)Fe1 2812 0.999982672 β -2.100825639
75 LP(1)Fe1 2813 1.000000000 β -0.144694344
76 LP(2)Fe1 2814 1.000000000 β -0.144694339
77 LP(3)Fe1 2815 0.000101119 β 3.413210133
78 LP(4)Fe1 2816 0.000001546 β 0.256261979
79 LP(5)Fe1 2817 0.000001104 β 2.932589030
80 LP(6)Fe1 2818 0.000010175 β 4.063865855
81 LP*(7)Fe1 2819 0.000000000 β 607.075950854
82 LP*(8)Fe1 2820 0.000000000 β 2.881352516
83 LP*(9)Fe1 2821 0.000000000 β 314.459478947
84 RY*(1)Fe1 2822 0.000006032 β 1.179899785
85 RY*(2)Fe1 2823 0.000000254 β 8.773682731
86 RY*(3)Fe1 2824 0.000000016 β 12.673078000
87 RY*(4)Fe1 2825 0.000000000 β 0.354864868
88 RY*(5)Fe1 2826 0.000000000 β 20.945185560
89 RY*(6)Fe1 2827 0.000000023 β 2.071355714
90 RY*(7)Fe1 2828 0.000000201 β 8.774707321
91 RY*(8)Fe1 2829 0.000000022 β 12.744569086
92 RY*(9)Fe1 2830 0.000000000 β 0.354731840
93 RY*(10)Fe1 2831 0.000000001 β 20.958887348
94 RY*(11)Fe1 2832 0.000006032 β 1.179899785
95 RY*(12)Fe1 2833 0.000000254 β 8.773682731
96 RY*(13)Fe1 2834 0.000000054 β 12.705600137
97 RY*(14)Fe1 2835 0.000000000 β 0.354869379
98 RY*(15)Fe1 2836 0.000000000 β 20.943416472
99 RY*(16)Fe1 2837 -0.000000000 β 0.350603713
100 RY*(17)Fe1 2838 0.000000000 β 1.328041716
101 RY*(18)Fe1 2839 -0.000000000 β 5.824213340
102 RY*(19)Fe1 2840 0.000000000 β 0.008245594
103 RY*(20)Fe1 2841 0.000000000 β 0.373051100
104 RY*(21)Fe1 2842 0.000000000 β 1.343993415
105 RY*(22)Fe1 2843 0.000000000 β 5.843853593
106 RY*(23)Fe1 2844 0.000000000 β 0.350603714
107 RY*(24)Fe1 2845 0.000000000 β 1.328041717
108 RY*(25)Fe1 2846 0.000000000 β 5.824213340
109 RY*(26)Fe1 2847 0.000007275 β 0.040284426
110 RY*(27)Fe1 2848 0.000001160 β 0.386313233
111 RY*(28)Fe1 2849 0.000000376 β 1.361354736
112 RY*(29)Fe1 2850 0.000000146 β 5.873998392
113 RY*(30)Fe1 2851 0.000002425 β 0.018927884
114 RY*(31)Fe1 2852 0.000000387 β 0.377382365
115 RY*(32)Fe1 2853 0.000000125 β 1.349721732
116 RY*(33)Fe1 2854 0.000000049 β 5.853906265
117 RY*(34)Fe1 2855 0.000004045 β 4.033786485
118 RY*(35)Fe1 2856 0.000000165 β 3.542966756
119 RY*(36)Fe1 2857 0.000000673 β 4.033356373
120 RY*(37)Fe1 2858 0.000000001 β 3.542202413
121 RY*(38)Fe1 2859 0.000000003 β 3.463206638
122 RY*(39)Fe1 2860 0.000000013 β 3.697423130
123 RY*(40)Fe1 2861 0.000006739 β 4.034121450
124 RY*(41)Fe1 2862 0.000000274 β 3.544659722
125 RY*(42)Fe1 2863 0.000000000 β 4.002795519
126 RY*(43)Fe1 2864 0.000000000 β 3.526640952
127 RY*(44)Fe1 2865 0.000000005 β -0.098005014
128 RY*(45)Fe1 2866 0.000000411 β 3.546867331
129 RY*(46)Fe1 2867 0.000000104 β 24.975948976
130 RY*(47)Fe1 2868 0.000000021 β 3.670118128

Quote

DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960)